(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide

C28H33FN4O7 — CID 121288140

IUPAC(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)C(N1CCCC1)CCN5
InChIInChI=1S/C28H33FN4O7/c1-32(2)21-13-10-11-9-12-16(22(34)15(11)25(37)28(13,40)26(38)18(24(21)36)27(30)39)23(35)20-17(19(12)29)14(5-6-31-20)33-7-3-4-8-33/h11,13-14,21,31,34-35,38,40H,3-10H2,1-2H3,(H2,30,39)/t11-,13-,14?,21-,28-/m0/s1
InChIKeyBOLRAVRFRKRTFL-KGUJIHIWSA-N
MW556.59 g/mol
LogP1.06
Rot. Bonds3

About (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide

(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide (PubChem CID 121288140) has the molecular formula C28H33FN4O7 and a molecular weight of 556.59 g/mol. Its IUPAC name is (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide.

Molecular Properties

Compound Name(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
PubChem CID121288140
Molecular FormulaC28H33FN4O7
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)C(N1CCCC1)CCN5
InChIInChI=1S/C28H33FN4O7/c1-32(2)21-13-10-11-9-12-16(22(34)15(11)25(37)28(13,40)26(38)18(24(21)36)27(30)39)23(35)20-17(19(12)29)14(5-6-31-20)33-7-3-4-8-33/h11,13-14,21,31,34-35,38,40H,3-10H2,1-2H3,(H2,30,39)/t11-,13-,14?,21-,28-/m0/s1
InChIKeyBOLRAVRFRKRTFL-KGUJIHIWSA-N
XLogP1.06
TPSA176.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 51.06
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide with MolForge

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Related Compounds

(5R,9S,10S,12R,17S,21S)-9-(dimethylamino)-15-fluoro-2,5,6,25-tetrahydroxy-18,21-dimethyl-4,8-dioxo-18,23-diazahexacyclo[12.11.0.03,12.05,10.016,24.017,21]pentacosa-1(14),2,6,15,24-pentaene-7-carboxamide
CID 122179208
(12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(2-pyrrolidin-1-ylacetyl)amino]-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 171037000
(4S,4aS,5aR,12aR)-9-(cyclohexanecarbonylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 153170656
(4S,12aR)-9-amino-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;2-pyrrolidin-1-ylacetyl chloride;dihydrochloride
CID 159685007
(3R,5S,6S,10R,19R)-6-(dimethylamino)-23-fluoro-9,10,13,15-tetrahydroxy-19,20-dimethyl-7,11,18-trioxo-17,20-diazapentacyclo[12.9.0.03,12.05,10.016,22]tricosa-1(14),8,12,15,22-pentaene-8-carboxamide
CID 54726626
(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-9-[(3S)-3-(methylamino)-2-oxopiperidin-1-yl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 71080384
(2R)-N-[(5aR,6aS,7S,10aR)-9-carbamoyl-7-(dimethylamino)-4-fluoro-1,10,10a,12-tetrahydroxy-8,11-dioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]pyrrolidine-2-carboxamide
CID 56950150
(6aR,7aS,8S,11aR)-8-(dimethylamino)-11,11a,13,14-tetrahydroxy-9,12-dioxo-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide
CID 54742642
(1R,15R,19S,20S)-19-(dimethylamino)-4-fluoro-10,12,15,16-tetrahydroxy-7-[(2R)-3-methylbutan-2-yl]-14,18-dioxo-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-3(11),4,9,12,16-pentaene-17-carboxamide
CID 58493268
(6aR,10S,10aS,11aR)-3-amino-10-(dimethylamino)-1-fluoro-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-naphtho[3,2-g]isoquinoline-8-carboxamide
CID 54730311
(4S,4aS,5aR,12aR)-9-(3-cyclopentylpropanoylamino)-4-(dimethylamino)-7-fluoro-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 148737516
(6aS,7aR,8R,11aS)-8-(dimethylamino)-3-(dipropylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-2,9,12-trioxo-1,3,4,6,6a,7,7a,8-octahydroanthra[2,3-g]quinoline-10-carboxamide
CID 121288141

Frequently Asked Questions

What is the IUPAC name of (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?
The IUPAC name of (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide (CID 121288140) is (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide.
What is the SMILES notation for (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?
The canonical SMILES for (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide is CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c5c(c(F)c4C[C@H]3C[C@@H]12)C(N1CCCC1)CCN5.
What is the InChIKey of (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?
The InChIKey is BOLRAVRFRKRTFL-KGUJIHIWSA-N. The full InChI is InChI=1S/C28H33FN4O7/c1-32(2)21-13-10-11-9-12-16(22(34)15(11)25(37)28(13,40)26(38)18(24(21)36)27(30)39)23(35)20-17(19(12)29)14(5-6-31-20)33-7-3-4-8-33/h11,13-14,21,31,34-35,38,40H,3-10H2,1-2H3,(H2,30,39)/t11-,13-,14?,21-,28-/m0/s1.
What are the key properties of (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide?
(6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 1.06, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7aS,8S,11aR)-8-(dimethylamino)-5-fluoro-11,11a,13,14-tetrahydroxy-9,12-dioxo-4-pyrrolidin-1-yl-2,3,4,6,6a,7,7a,8-octahydro-1H-anthra[2,3-g]quinoline-10-carboxamide is sourced from PubChem (CID 121288140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).